[gmx-users] (no subject)
spoel at xray.bmc.uu.se
Tue Jun 25 16:40:07 CEST 2002
On Tue, 2002-06-25 at 16:20, bxiong wrote:
> Dear users:
> when I use the gromacs to minimize the protein, it always say it can not convergence. I check the mail list. The answer also can not well tackle this question.
> If someone know how to do,please help me!
> thanks very much!!
> (I think this is a largest bug in the Gromacs and why the developer does not solve it? )
first of all, your mesage is not very informative. You should give
information about tolerance for minimization, whether or not you use
constraints and so on...
Furthermore, our time for development is limited, but you are welcome to
help finding the bug. This is the point of free software.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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